3-(cyanomethylsulfinyl)butanoic acid

C6H9NO3S — CID 66115066

IUPAC3-(cyanomethylsulfinyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)CC#N
InChIInChI=1S/C6H9NO3S/c1-5(4-6(8)9)11(10)3-2-7/h5H,3-4H2,1H3,(H,8,9)
InChIKeyFNAHQGJANLPUSL-UHFFFAOYSA-N
MW175.21 g/mol
LogP0.12
Rot. Bonds4

About 3-(cyanomethylsulfinyl)butanoic acid

3-(cyanomethylsulfinyl)butanoic acid (PubChem CID 66115066) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is 3-(cyanomethylsulfinyl)butanoic acid.

Molecular Properties

Compound Name3-(cyanomethylsulfinyl)butanoic acid
PubChem CID66115066
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name3-(cyanomethylsulfinyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)CC#N
InChIInChI=1S/C6H9NO3S/c1-5(4-6(8)9)11(10)3-2-7/h5H,3-4H2,1H3,(H,8,9)
InChIKeyFNAHQGJANLPUSL-UHFFFAOYSA-N
XLogP0.12
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethylsulfinyl)butanoic acid?
The IUPAC name of 3-(cyanomethylsulfinyl)butanoic acid (CID 66115066) is 3-(cyanomethylsulfinyl)butanoic acid.
What is the SMILES notation for 3-(cyanomethylsulfinyl)butanoic acid?
The canonical SMILES for 3-(cyanomethylsulfinyl)butanoic acid is CC(CC(=O)O)S(=O)CC#N.
What is the InChIKey of 3-(cyanomethylsulfinyl)butanoic acid?
The InChIKey is FNAHQGJANLPUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-5(4-6(8)9)11(10)3-2-7/h5H,3-4H2,1H3,(H,8,9).
What are the key properties of 3-(cyanomethylsulfinyl)butanoic acid?
3-(cyanomethylsulfinyl)butanoic acid has a molecular weight of 175.21 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethylsulfinyl)butanoic acid is sourced from PubChem (CID 66115066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).